Passivation of an Al acceptor in silicon by hydrogen or muonium
- 15 Downloads
We report on calculations of the electric field gradient at the site of the Al nucleus in the Si-H-Al complex in silicon. As a model for the surroundings of the complex we used a cluster consisting of 43 silicon and one aluminum atoms. The geometry of this cluster was fully optimized at the Hartree-Fock level. To discuss the dependence of our results on the level of theory, we studied a subcluster of four silicon and one aluminum atoms at the Hartree-Fock and CASSCF level.
KeywordsHydrogen Aluminum Silicon Thin Film Field Gradient
Unable to display preview. Download preview PDF.
- Ed. J.I. Pankove and N.M. Johnson, “Hydrogen in Semiconductors” (Academic Press, New York, 1990).Google Scholar
- Dj.M. Maric, S. Vogel, P.F. Meier, S.F.J. Cox, E.A. Davis, J.W. Schneider, J. Phys.: Condens. Matter3 (1991) 9675.Google Scholar
- Dj.M. Maric, P.F. Meier, Helvetica Physica Acta65 (1992) 844.Google Scholar
- D.W. Cooke, private communication.Google Scholar
- W.J. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys.51 (1969) 2657.Google Scholar
- P.-O. Widmark, P.-Å. Malmqvist, B.O. Roos, Theor. Chim. Acta77 (1990) 291.Google Scholar
- B.O. Roos, P.R. Taylor, Chem. Phys.48 (1980) 157.Google Scholar